REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1eg4_1_P DATA FIRST_RESID 2 DATA SEQUENCE NMTPYRSPPP YVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.500 175.510 -0.016 0.000 1.280 2 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 3 M N 1.924 121.520 119.600 -0.007 0.000 4.046 3 M HA -0.180 4.300 4.480 0.000 0.000 0.157 3 M C -0.592 175.705 176.300 -0.005 0.000 1.532 3 M CA 1.629 56.931 55.300 0.003 0.000 1.097 3 M CB -2.002 30.601 32.600 0.005 0.000 1.346 3 M HN 0.994 nan 8.290 nan 0.000 0.191 4 T N 3.996 118.555 114.554 0.008 0.000 4.223 4 T HA -0.062 4.288 4.350 0.000 0.000 0.347 4 T C -1.485 173.181 174.700 -0.055 0.000 0.755 4 T CA 0.411 62.511 62.100 0.001 0.000 1.967 4 T CB -1.378 67.487 68.868 -0.004 0.000 1.861 4 T HN 0.663 nan 8.240 nan 0.000 0.898 5 P HA 0.133 nan 4.420 nan 0.000 0.231 5 P C -0.078 176.866 177.300 -0.593 0.000 1.168 5 P CA 0.834 63.751 63.100 -0.305 0.000 0.779 5 P CB 0.154 31.703 31.700 -0.252 0.000 0.844 6 Y N 0.454 120.756 120.300 0.003 0.000 2.406 6 Y HA 0.495 5.045 4.550 0.000 0.000 0.340 6 Y C 0.792 176.695 175.900 0.004 0.000 0.975 6 Y CA -1.026 57.077 58.100 0.004 0.000 1.056 6 Y CB 2.233 40.695 38.460 0.004 0.000 1.210 6 Y HN -0.185 nan 8.280 nan 0.000 0.448 7 R N 0.248 120.825 120.500 0.128 0.000 2.707 7 R HA 0.779 5.119 4.340 0.000 0.000 0.272 7 R C -1.468 174.876 176.300 0.074 0.000 1.011 7 R CA -0.902 55.244 56.100 0.077 0.000 0.893 7 R CB 1.739 32.061 30.300 0.035 0.000 1.233 7 R HN 0.519 nan 8.270 nan 0.000 0.464 8 S N 2.271 118.005 115.700 0.056 0.000 2.601 8 S HA 0.395 4.865 4.470 0.000 0.000 0.271 8 S C -1.771 172.852 174.600 0.040 0.000 1.305 8 S CA -0.911 57.318 58.200 0.049 0.000 1.022 8 S CB 0.744 63.969 63.200 0.041 0.000 0.940 8 S HN 0.584 nan 8.310 nan 0.000 0.525 9 P HA 0.385 nan 4.420 nan 0.000 0.275 9 P C -2.798 174.521 177.300 0.031 0.000 1.266 9 P CA -1.410 61.710 63.100 0.033 0.000 0.793 9 P CB -1.066 30.656 31.700 0.038 0.000 1.074 10 P HA 0.168 nan 4.420 nan 0.000 0.266 10 P C -1.992 175.325 177.300 0.028 0.000 1.195 10 P CA -0.601 62.509 63.100 0.017 0.000 0.768 10 P CB -1.080 30.622 31.700 0.004 0.000 0.838 11 P HA 0.015 nan 4.420 nan 0.000 0.272 11 P C -0.713 176.624 177.300 0.062 0.000 1.223 11 P CA -0.251 62.881 63.100 0.053 0.000 0.784 11 P CB 0.406 32.130 31.700 0.039 0.000 0.923 12 Y N 1.738 122.041 120.300 0.005 0.000 2.610 12 Y HA 0.177 4.727 4.550 -0.000 0.000 0.332 12 Y C -0.337 175.565 175.900 0.003 0.000 1.201 12 Y CA 0.439 58.542 58.100 0.004 0.000 1.465 12 Y CB 0.342 38.804 38.460 0.004 0.000 1.283 12 Y HN 0.063 nan 8.280 nan 0.000 0.563 13 V N 9.106 128.515 119.914 -0.842 0.000 2.419 13 V HA 0.257 4.377 4.120 0.000 0.000 0.287 13 V C -1.728 173.887 176.094 -0.798 0.000 1.017 13 V CA -1.694 60.262 62.300 -0.573 0.000 0.844 13 V CB 1.050 32.700 31.823 -0.288 0.000 1.011 13 V HN 0.845 nan 8.190 nan 0.000 0.429 14 P HA 0.000 nan 4.420 nan 0.000 0.000 14 P CA 0.000 63.033 63.100 -0.111 0.000 0.000 14 P CB 0.000 31.734 31.700 0.057 0.000 0.000